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PUBCHEM-ZINC04775643

 MMsINC code: MMs03169652
Type: Neutral
Formula: C6H7NS
SMILES:   SCc1ncccc1
InChI:   InChI=1/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.195 g/mol  logS: -1.24168  SlogP: 1.7778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0664365  Sterimol/B1: 2.41773  Sterimol/B2: 2.54248  Sterimol/B3: 3.32201
  Sterimol/B4: 4.82446  Sterimol/L: 10.1791 
 
 Surface and Volume Properties
  Accessible surface: 303.96  Positive charged surface: 185.438  Negative charged surface: 118.522  Volume: 124.625
  Hydrophobic surface: 231.046  Hydrophilic surface: 72.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.